MMsINC Database Search


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MMsINC code: MMs01014553

Type: Neutral
Formula: C₁₁H₁₀O₃S

SMILES:

S1CCOC(c2ccccc2)=C1C(O)=O

InChI:

InChI=1/C11H10O3S/c12-11(13)10-9(14-6-7-15-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2934 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -3.15278	SlogP: 2.2032	Reactive groups: 0

Topological Properties
Globularity: 0.146726	Sterimol/B1: 3.14708	Sterimol/B2: 3.26938	Sterimol/B3: 3.31335
Sterimol/B4: 5.92555	Sterimol/L: 12.2109

Surface and Volume Properties
Accessible surface: 404.788	Positive charged surface: 253.872	Negative charged surface: 150.916	Volume: 197.625
Hydrophobic surface: 286.079	Hydrophilic surface: 118.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01014554
CHEMDIV-ZINC06751551